FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin

Publications

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2015

Articles

  1. C. Aponte-Santamarìa, V. Huck, S. Posch, A.K. Bronowska, S. Grässle, M.A. Brehm, T. Obser, R. Schneppenheim, P. Hinterdorfer, S.W. Schneider, C. Baldauf, and F. Gräter,
    Force-Sensitive Autoinhibition of the von Willebrand Factor Is Mediated by Interdomain Interactions. Biophys. J. 108, 2312-2321 (2015).
    Reprint download: pdf
  2. C. Baldauf and M. Rossi
    Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. J. Phys.: Condens. Matter 27, 493002 (2015).
    Reprint download: pdf
  3. S. Bhattacharya, B. Sonin, C.J. Jumonville, L.M. Ghiringhelli, and N. Marom,
    Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters. Phys. Rev. B 91, 241115 (2015).
    Reprint download: pdf, Supplementary material: pdf
  4. B. Bieniek, O.T. Hofmann, and P. Rinke,
    Influence of Hydrogen on the Structure and Stability of Ultra-Thin ZnO on Metal Substrates. Appl. Phys. Lett. 106, 131602 (2015).
    Reprint download: pdf
  5. A.M. Bradshaw and D.P. Woodruff,
    Molecular orbital tomography for adsorbed molecules: is a correct description of the final state really unimportant?. New J. Phys. 17, 013033 (2015).
    Reprint download: pdf
  6. A.M. Bradshaw, B. Reuter, and T. Hamacher,
    Could the extensive use of rare elements in renewable energy technolgies become a cause for concern? EPJ Web of Conf. 98, 04007 (2015).
    Reprint download: pdf
  7. J. Camarillo-Cisneros, W. Liu, and A. Tkatchenko,
    Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Phys. Rev. Lett. 115, 086101 (2015).
    Reprint download: pdf, Supplementary material: pdf
  8. J.-C. Deinert, O.T. Hofmann, M. Meyer, P. Rinke, and J. Stähler,
    Local aspects of hydrogen-induced metallization of the ZnO(101¯0) surface. Phys. Rev. B 91, 235313 (2015).
    Reprint download: pdf
  9. N. Ferri, R.A. DiStasio Jr., A. Ambrosetti, R. Car, and A. Tkatchenko,
    Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Phys. Rev. Lett. 114, 176802 (2015).
    Reprint download: pdf
  10. W. Gao and A. Tkatchenko,
    Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. Phys. Rev. Lett. 114, 096101 (2015).
    Reprint download: pdf, Supplementary material: pdf
  11. L.M. Ghiringhelli and S.V. Levchenko,
    Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inor. Chem. Comm. 55, 153-156 (2015).
    Reprint download: pdf, Supplementary material: pdf
  12. L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Big Data of Materials Science: Critical Role of the Descriptor. Phys. Rev. Lett. 114, 105503 (2015).
    Reprint download: pdf, Supplementary material: pdf
  13. K. Hansen, F. Biegler, R. Ramakrishnan, W. Pronobis, O.A. von Lilienfeld, K.-R. Müller, and A. Tkatchenko,
    Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. J. Phys. Chem. Lett. 6, 2326-2331 (2015).
    Reprint download: pdf
  14. M. Hellgren, F. Caruso, D.R. Rohr, X. Ren, A. Rubio, M. Scheffler, and P. Rinke,
    Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Phys. Rev. B 91, 165110 (2015).
    Reprint download: pdf
  15. M.J. Hoffmann, M. Scheffler, and K. Reuter,
    Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5, 1199-1209 (2015).
    Reprint download: pdf
  16. O.T. Hofmann, P. Rinke, M. Scheffler, and G. Heimel,
    Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 9, 5391–5404 (2015).
    Reprint download: pdf
  17. A.C. Ihrig, J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffer, and V. Blum,
    Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New J. Phys. 17, 093020 (2015).
    Reprint download: pdf, Supplementary material: pdf
  18. F. Knuth, C. Carbogno, V. Atalla, V. Blum, and M. Scheffler,
    All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals. Comp. Phys. Comm. 190, 33–50 (2015).
    Reprint download: pdf
  19. S.V. Levchenko, X. Ren, J. Wieferink, P. Rinke, V. Blum, M. Scheffler, and R. Johanni,
    Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Comp. Phys. Comm. 192, 60-69 (2015).
    Reprint download: pdf
  20. W. Liu, F. Maaß, M. Willenbockel, Ch. Bronner, M. Schulze, S. Soubatch, F.S. Tautz, P. Tegeder, and A. Tkatchenko,
    Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Phys. Rev. Lett. 115, 036104 (2015).
    Reprint download: pdf
  21. R.J. Maurer, V.G. Ruiz, and A. Tkatchenko,
    Many-body dispersion effects in the binding of adsorbates on metal surfaces. J. Chem. Phys. 143, 102808 (2015).
    Reprint download: pdf
  22. J. Mortier, E.K. Nyakatura, O. Reimann, S. Huhmann, J.O. Daldrop, C. Baldauf, G. Wolber, M.S. Miettinen, and B. Koksch,
    Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics. J. Chem. Inf. Model. 55, 495-500 (2015).
    Reprint download: pdf
  23. L. Nemec, F. Lazarevic, P. Rinke, M. Scheffer, and V. Blum,
    Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯1¯1¯) reconstruction. Phys. Rev. B 91, 161408(R) (2015).
    Reprint download: pdf, Supplementary material: pdf, cond-mat Preprint Server: http://arxiv.org/abs/1503.08588, DOI: 10.1103/PhysRevB.91.161408.
  24. M. Pinheiro Jr., M.J. Caldas, P. Rinke, V. Blum, and M. Scheffer,
    Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach. Phys. Rev. B 92, 195134 (2015).
    Reprint download: pdf
  25. A.M. Reilly and A. Tkatchenko,
    van der Waals dispersion interactions in molecular materials: Beyond pairwise additivity. Chem. Sci. 6, 3289 (2015).
    Reprint download: pdf DOI: 10.1039/C5SC00410A.
  26. X. Ren, N. Marom, F. Caruso, M. Scheffler, and P. Rinke,
    Beyond the GW approximation: A second-order screened exchange correction. Phys. Rev. B 92, 081104 (2015).
    Reprint download: pdf
  27. N.A. Richter, F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund, and M. Scheffler,
    Defect complexes in Li-doped MgO. Phys. Rev. B 91, 195305 (2015).
    Reprint download: pdf
  28. A. Ruzsinszky, I.Y. Zhang, and M. Scheffler,
    Insight into organic reactions from the direct random phase approximation and its corrections. J. Chem. Phys. 143, 144115 (2015).
    Reprint download: pdf
  29. F. Schubert, K. Pagel, M. Rossi, S. Warnke,M. Salwiczek, B. Koksch, G. von Helden, V. Blum, C. Baldauf, and M. Scheffler,
    Native like helices in a specially designed b peptide in the gas phase. Phys. Chem. Chem. Phys. 17, 5376 (2015).
    Reprint download: pdf
  30. F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G. von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler, and V. Blum,
    Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT. Phys. Chem. Chem. Phys. 17, 7373-7385 (2015).
    Reprint download: pdf
  31. H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, Ch. Carbogno, M. Scheffler, P. Rinke, and Ch. Wöll,
    Evidence for photogenerated intermediate hole polarons in ZnO. Nat. Commun. 6, 6901 (2015).
    Reprint download: pdf, Supplementary material: pdf
  32. J. Sforzini, L. Nemec, T. Denig, B. Stadtmüller, T.-L. Lee, C. Kumpf, S. Soubatch, U. Starke, P. Rinke, V. Blum, F.C. Bocquet, and F.S. Tautz,
    Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001). Phys. Rev. Lett. 114, 106804 (2015).
    Reprint download: pdf, Supplementary material: pdf, cond-mat Preprint Server: http://http://arxiv.org/abs/1411.4753
  33. O. Sinai, O.T. Hofmann, P. Rinke, M. Scheffer, G. Heimel, and L. Kronik,
    Multiscale approach to the electronic structure of doped semiconductor surfaces. Phys. Rev. B 91, 075311 (2015).
    Reprint download: pdf, cond-mat Preprint Server: http://arxiv.org/abs/1411.2781
  34. A. Supady, V. Blum, and C. Baldauf,
    First-Principles Molecular Structure Search with a Genetic Algorithm. J. Chem. Inf. Model. 55, 2338-2348 (2015).
    Reprint download: pdf
  35. A. Tkatchenko,
    Current Understanding of Van der Waals Effects in Realistic Materials. Adv. Func. Mat. 25, 2054-2061 (2015).
    Reprint download: pdf DOI: 10.1002/adfm.201403029.
  36. M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke,
    GW 100: Benchmarking G0W0 for molecular systems. J. Chem. Theory Comput. 11, 5665-5687 (2015).
    Reprint download: pdf
  37. X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L.M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S.V. Levchenko,
    Formation of Water Chains on CaO(001): What Drives the 1D Growth? J. Phys. Chem. Lett. 6, 1204-1208 (2015).
    Reprint download: pdf
  38. W. Chibani,
    Self-Consistent Green\'s Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept. TU Berlin, 2015.
    Reprint download: pdf
  39. F. Knuth,
    Strain and Stress: Derivation, Implementation, and Application to Organic Crystals. FU Berlin, 2015.
    Reprint download: pdf
  40. L. Nemec,
    Graphene Engineering: An ab initio Study of the Thermodynamic Stability of Epitaxial Graphene and the Surface Reconstructions of Silicon Carbide. HU Berlin, 2015.
    Reprint download: pdf
  41. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf

Ph.D. Thesis

  1. W. Chibani,
    Self-Consistent Green\'s Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept. TU Berlin, 2015.
    Reprint download: pdf
  2. F. Knuth,
    Strain and Stress: Derivation, Implementation, and Application to Organic Crystals. FU Berlin, 2015.
    Reprint download: pdf
  3. L. Nemec,
    Graphene Engineering: An ab initio Study of the Thermodynamic Stability of Epitaxial Graphene and the Surface Reconstructions of Silicon Carbide. HU Berlin, 2015.
    Reprint download: pdf
  4. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf

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